1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-one

C26H19F6N3O — CID 11627513

IUPAC1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-one
SMILESO=C1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)CC1
InChIInChI=1S/C26H19F6N3O/c27-16-12-22(28)20(23(29)13-16)14-35-25(19-2-1-3-21(24(19)33-35)26(30,31)32)15-4-6-17(7-5-15)34-10-8-18(36)9-11-34/h1-7,12-13H,8-11,14H2
InChIKeySTCSHYLBBKLOMW-UHFFFAOYSA-N
MW503.45 g/mol
LogP6.36
Rot. Bonds4

About 1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-one

1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-one (PubChem CID 11627513) has the molecular formula C26H19F6N3O and a molecular weight of 503.45 g/mol. Its IUPAC name is 1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-one
PubChem CID11627513
Molecular FormulaC26H19F6N3O
Molecular Weight503.45 g/mol
Exact Mass503.14
IUPAC Name1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-one
SMILESO=C1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)CC1
InChIInChI=1S/C26H19F6N3O/c27-16-12-22(28)20(23(29)13-16)14-35-25(19-2-1-3-21(24(19)33-35)26(30,31)32)15-4-6-17(7-5-15)34-10-8-18(36)9-11-34/h1-7,12-13H,8-11,14H2
InChIKeySTCSHYLBBKLOMW-UHFFFAOYSA-N
XLogP6.36
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-one?
The IUPAC name of 1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-one (CID 11627513) is 1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-one.
What is the SMILES notation for 1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-one?
The canonical SMILES for 1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-one is O=C1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)CC1.
What is the InChIKey of 1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-one?
The InChIKey is STCSHYLBBKLOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6N3O/c27-16-12-22(28)20(23(29)13-16)14-35-25(19-2-1-3-21(24(19)33-35)26(30,31)32)15-4-6-17(7-5-15)34-10-8-18(36)9-11-34/h1-7,12-13H,8-11,14H2.
What are the key properties of 1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-one?
1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-one has a molecular weight of 503.45 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-one is sourced from PubChem (CID 11627513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).